N-[1-(1-adamantyl)propyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

C24H36N2O3 — CID 19591273

IUPACN-[1-(1-adamantyl)propyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESCCC(NC(=O)CCN1C(=O)C2CCCCC2C1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36N2O3/c1-2-20(24-12-15-9-16(13-24)11-17(10-15)14-24)25-21(27)7-8-26-22(28)18-5-3-4-6-19(18)23(26)29/h15-20H,2-14H2,1H3,(H,25,27)
InChIKeyAHPNRCUJTWJFJA-UHFFFAOYSA-N
MW400.56 g/mol
LogP3.66
Rot. Bonds6

About N-[1-(1-adamantyl)propyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide

N-[1-(1-adamantyl)propyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (PubChem CID 19591273) has the molecular formula C24H36N2O3 and a molecular weight of 400.56 g/mol. Its IUPAC name is N-[1-(1-adamantyl)propyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)propyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
PubChem CID19591273
Molecular FormulaC24H36N2O3
Molecular Weight400.56 g/mol
Exact Mass400.27
IUPAC NameN-[1-(1-adamantyl)propyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
SMILESCCC(NC(=O)CCN1C(=O)C2CCCCC2C1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H36N2O3/c1-2-20(24-12-15-9-16(13-24)11-17(10-15)14-24)25-21(27)7-8-26-22(28)18-5-3-4-6-19(18)23(26)29/h15-20H,2-14H2,1H3,(H,25,27)
InChIKeyAHPNRCUJTWJFJA-UHFFFAOYSA-N
XLogP3.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)propyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The IUPAC name of N-[1-(1-adamantyl)propyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide (CID 19591273) is N-[1-(1-adamantyl)propyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide.
What is the SMILES notation for N-[1-(1-adamantyl)propyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The canonical SMILES for N-[1-(1-adamantyl)propyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is CCC(NC(=O)CCN1C(=O)C2CCCCC2C1=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)propyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
The InChIKey is AHPNRCUJTWJFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N2O3/c1-2-20(24-12-15-9-16(13-24)11-17(10-15)14-24)25-21(27)7-8-26-22(28)18-5-3-4-6-19(18)23(26)29/h15-20H,2-14H2,1H3,(H,25,27).
What are the key properties of N-[1-(1-adamantyl)propyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide?
N-[1-(1-adamantyl)propyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide has a molecular weight of 400.56 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)propyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide is sourced from PubChem (CID 19591273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).